Fixed accidental duplication of 3-functional TMC monomer fragment

timbernat · Dec 11, 2024 · 040a718 · 040a718
1 parent c991c17
commit 040a718
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/polymerist/polymers/monomers/fragments.py b/polymerist/polymers/monomers/fragments.py
@@ -12,7 +12,7 @@
     'MPD-2': ['[*:1]-[#7D3+0:2](-[#6D3+0:3]1=[#6D3+0:4](-[#1D1+0:12])-[#6D3+0:5](-[#1D1+0:13])=[#6D3+0:6](-[#1D1+0:14])-[#6D3+0:7](-[#1D1+0:15])=[#6D3+0:8]-1-[#7D3+0:9](-[*:10])-[#1D1+0:16])-[#1D1+0:11]'],
     # TMC (trimesoyl chloride)
     'TMC-1': ['[#6D3+0:1]1(-[#1D1+0:16])=[#6D3+0:2](-[#6D3+0:3](=[#8D1+0:4])-[*:5])-[#6D3+0:6](-[#1D1+0:17])=[#6D3+0:7](-[#6D3+0:8](=[#8D1+0:9])-[#17D1+0:10])-[#6D3+0:11](-[#1D1+0:18])=[#6D3+0:12]-1-[#6D3+0:13](=[#8D1+0:14])-[#17D1+0:15]'],
-    'TMC-2': ['[#6D3+0:1]1(-[#1D1+0:16])=[#6D3+0:2](-[#6D3+0:3](=[#8D1+0:4])-[*:5])-[#6D3+0:6](-[#1D1+0:17])=[#6D3+0:7](-[#6D3+0:8](=[#8D1+0:9])-[*:10])-[#6D3+0:11](-[#1D1+0:18])=[#6D3+0:12]-1-[#6D3+0:13](=[#8D1+0:14])-[*:15]'],
+    'TMC-2': ['[#6D3+0:1]1(-[#1D1+0:16])=[#6D3+0:2](-[#6D3+0:3](=[#8D1+0:4])-[*:5])-[#6D3+0:6](-[#1D1+0:17])=[#6D3+0:7](-[#6D3+0:8](=[#8D1+0:9])-[*:10])-[#6D3+0:11](-[#1D1+0:18])=[#6D3+0:12]-1-[#6D3+0:13](=[#8D1+0:14])-[#17D1+0:15]'],
     'TMC-3': ['[#6D3+0:1]1(-[#1D1+0:16])=[#6D3+0:2](-[#6D3+0:3](=[#8D1+0:4])-[*:5])-[#6D3+0:6](-[#1D1+0:17])=[#6D3+0:7](-[#6D3+0:8](=[#8D1+0:9])-[*:10])-[#6D3+0:11](-[#1D1+0:18])=[#6D3+0:12]-1-[#6D3+0:13](=[#8D1+0:14])-[*:15]'],
 }
 

diff --git a/polymerist/tests/polymers/building/test_linear.py b/polymerist/tests/polymers/building/test_linear.py
@@ -62,7 +62,7 @@ def monogrp_peg_plga() ->  MonomerGroup:
             )
         ),
         pytest.param(
-            'monogrp_mpd_tmc', {'head':'MPD-1', 'tail' : 'TMC-1'}, 8, 'AB', True, True, False, # will fail due to 3-functional TMC middle monomer as B
+            'monogrp_mpd_tmc', {'head':'MPD-1', 'tail' : 'TMC-1'}, 12, 'ABC', True, True, False, # will fail due to 3-functional TMC middle monomer as C
             marks=pytest.mark.xfail(
                 raises=MorphologyError,
                 reason='One of the monomers requested is non-linear (3-functional)',
@@ -74,7 +74,7 @@ def monogrp_peg_plga() ->  MonomerGroup:
         ('monogrp_peg_plga', {}, 17, 'ABC', True, False, False), # test autogen with whole sequence
         ('monogrp_peg_plga', {'head':'PGA-1A', 'tail' : 'PGA-1B'}, 15, 'ABC', True, True, False), # test more complex sequence with non-default explicit end groups
         pytest.param(
-            'monogrp_peg_plga', {'head':'PGA-1A', 'tail' : 'PGA-1B'}, 15, 'ABC', True, False, False, # will fail due to partial
+            'monogrp_peg_plga', {'head':'PGA-1A', 'tail' : 'PGA-1B'}, 15, 'ABC', True, False, False, # will fail due to partial sequence
             marks=pytest.mark.xfail(
                 raises=PartialBlockSequence,
                 reason='Partial sequence repeat needed to get odd number block out of AB, but partial blocks are disabled',